#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/06/2000689.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000689 loop_ _publ_author_name 'Johnson, A. T.' 'Keszler, D. A.' 'Perri, S. T.' 'White, J. D.' _publ_section_title ; Structure of a highly substituted pyrazolidin-3-one ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1476 _journal_page_last 1479 _journal_paper_doi 10.1107/S0108270192000519 _journal_volume 48 _journal_year 1992 _chemical_formula_moiety 'C18 H27 N3 O5 Si1' _chemical_formula_sum 'C18 H27 N3 O5 Si' _chemical_formula_weight 393.51 _chemical_name_systematic ; trimethylsilylethyl cis-4,5-dimethyl-1-(o-nitrobenzyl)-3-oxopyrazolidine-2-carboxylate ; _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _cell_angle_alpha 106.40(2) _cell_angle_beta 105.48(2) _cell_angle_gamma 85.70(2) _cell_formula_units_Z 2 _cell_length_a 11.237(3) _cell_length_b 13.073(2) _cell_length_c 8.040(3) _cell_volume 1091.9(6) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 1.32 _exptl_crystal_density_diffrn 1.20 _exptl_crystal_F_000 420 _cod_data_source_file hh0564.cif _cod_data_source_block hh0564a _cod_depositor_comments ; Marking attached hydrogen atoms. Antanas Vaitkus, 2018-02-09 ; _cod_original_cell_volume 1092.0(5) _cod_original_formula_sum 'C18 H27 N3 O5 Si1' _cod_database_code 2000689 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_attached_hydrogens Si1 .3079(2) .89370(10) .6181(3) 0 O1 -.0944(3) .3589(3) .0435(5) 0 O2 -.0246(3) .5651(3) .2711(5) 0 O3 .1813(3) .5859(2) .3533(4) 0 O4 .4829(4) .2412(4) -.2762(6) 0 O5 .3447(4) .2133(4) -.1602(6) 0 N1 .1025(3) .4277(3) .1838(5) 0 N2 .2275(3) .3902(3) .2016(5) 0 N3 .4350(4) .2619(4) -.1530(6) 0 C1 .0166(4) .3478(4) .0826(7) 0 C2 .0894(4) .2470(4) .0363(7) 1 C3 .2128(4) .2743(3) .1739(7) 1 C4 .0193(6) .1485(5) .0220(10) 3 C5 .2178(5) .2533(4) .3505(9) 3 C6 .0770(4) .5313(4) .2723(7) 0 C7 .1690(5) .6981(4) .4440(8) 2 C8 .2929(6) .7478(4) .4974(8) 2 C9 .4763(8) .9273(6) .7070(10) 3 C10 .2370(10) .9692(7) .464(2) 3 C11 .2470(10) .9246(7) .813(2) 3 C12 .2752(4) .4144(3) .0620(6) 2 C13 .4140(4) .4092(3) .1102(6) 0 C14 .4882(4) .3447(3) .0090(6) 0 C15 .6159(4) .3557(4) .0540(7) 1 C16 .6729(4) .4304(5) .2078(7) 1 C17 .6038(4) .4926(4) .3160(7) 1 C18 .4768(4) .4833(4) .2645(6) 1 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Si1 C8 1.877(5) Si1 C9 1.874(8) Si1 C10 1.790(10) Si1 C11 1.807(9) O1 C1 1.211(5) O2 C6 1.191(5) O3 C6 1.328(5) O3 C7 1.456(6) O4 N3 1.207(5) O5 N3 1.217(5) N1 N2 1.435(4) N1 C1 1.392(6) N1 C6 1.390(6) N2 C3 1.484(5) N2 C12 1.482(5) N3 C14 1.452(6) C1 C2 1.505(7) C2 C3 1.519(6) C2 C4 1.521(7) C3 C5 1.506(7) C7 C8 1.485(7) C12 C13 1.505(5) C13 C14 1.392(6) C13 C18 1.390(6) C14 C15 1.391(6) C15 C16 1.372(7) C16 C17 1.374(7) C17 C18 1.380(6) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 139053462